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Xavier Andrade edited RDMFT1.tex
over 9 years ago
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\end{eqnarray}
where the natural orbitals $\phi_i(\mathbf{r})$ and their occupation numbers $n_i$ are the eigenfunctions and eigenvalues of the 1-RDM, respectively.
As in the case of DFT, the exact functional of RDMFT is unknown. Different approximate functionals are employed and minimized with respect to the 1-RDM in order to find the ground state energy.
In RDMFT the total energy is given by
\begin{eqnarray}
E=\sum_{i=1}^\infty\int d\mathbf{r} n_{i}\phi^{*}_{i}(\mathbf{r})\left(-\frac{\nabla^2}{2}\right) \phi_{i}(\mathbf{r})+\sum_{i=1}^\infty \int d\mathbf{r} V_{\mathrm{ext}}(\mathbf{r})n_{i}|\phi_{i}(\mathbf{r})|^{2}\nonumber\\
+\frac{1}{2}\sum_{i,j=1}^\infty n_{i} n_{j}\int d\mathbf{r} d\mathbf{r'} \frac{|\phi_{i}(\mathbf{r})|^{2} |\phi_{j}(\mathbf{r})|^{2}}{|\mathbf{r}-\mathbf{r'}|} + E_{xc}\left[\{n_{j}\},\{\phi_{j}\}\right]\label{eqenergy}
\end{eqnarray}
As in the case of DFT, the
exact functional of RDMFT is unknown. The part that needs to be approximated $E_{xc}[\gamma]$ comes only from the interaction term (contrary to KS-DFT), as the interacting kinetic energy can be explicitely expressed in terms of $\gamma$.
Different approximate functionals are employed and minimized with respect to the 1-RDM in order to find the ground state energy. A common approximation for $E_{xc}$ is the
M\"uller, M\"uller functional, which has the following form
\begin{eqnarray}
E_{xc}(\{n_j\},\{\phi_j\})=-\frac{1}{2}\sum_{i,j=1}^\infty \sqrt{n_{i} n_{j}}\int d\mathbf{r} d\mathbf{r'} \frac{\phi_{i}^{*}(\mathbf{r})\phi_i(\mathbf{r'}) \phi_{j}^{*}(\mathbf{r'})\phi_j(\mathbf{r})}{|\mathbf{r}-\mathbf{r'}|}
\end{eqnarray}